ID: ALA4762272

Max Phase: Preclinical

Molecular Formula: C52H71N11O11S

Molecular Weight: 1058.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(N)=O

Standard InChI:  InChI=1S/C52H71N11O11S/c1-28(2)43(45(55)67)62-51(73)41(27-75)61-49(71)38(23-31-17-19-33(64)20-18-31)58-47(69)37(16-10-11-21-53)57-50(72)40(24-32-26-56-36-15-9-8-14-34(32)36)59-48(70)39(22-30-12-6-5-7-13-30)60-52(74)44(29(3)4)63-46(68)35(54)25-42(65)66/h5-9,12-15,17-20,26,28-29,35,37-41,43-44,56,64,75H,10-11,16,21-25,27,53-54H2,1-4H3,(H2,55,67)(H,57,72)(H,58,69)(H,59,70)(H,60,74)(H,61,71)(H,62,73)(H,63,68)(H,65,66)/t35-,37-,38-,39-,40-,41-,43-,44-/m0/s1

Standard InChI Key:  REIJWEGIIFXBKT-LXJAOZTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1058.27

Molecular Weight (Monoisotopic): 1057.5055

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Bandholtz S,Erdmann S,von Hacht JL,Exner S,Krause G,Kleinau G,Grötzinger C.  (2016)  Urolinin: The First Linear Peptidic Urotensin-II Receptor Agonist.,  59  (22.0): [PMID:27791374] [10.1021/acs.jmedchem.6b00164]

Source

Source(1):

• Scientific Literature